1-[(1R,2R)-2-ethylcyclohexyl]-3-(2-hydroxyethyl)thiourea

C11H22N2OS — CID 12018508

IUPAC1-[(1R,2R)-2-ethylcyclohexyl]-3-(2-hydroxyethyl)thiourea
SMILESCC[C@@H]1CCCC[C@H]1NC(=S)NCCO
InChIInChI=1S/C11H22N2OS/c1-2-9-5-3-4-6-10(9)13-11(15)12-7-8-14/h9-10,14H,2-8H2,1H3,(H2,12,13,15)/t9-,10-/m1/s1
InChIKeyAKVLNJMMWURCGD-NXEZZACHSA-N
MW230.38 g/mol
LogP1.41
Rot. Bonds4

About 1-[(1R,2R)-2-ethylcyclohexyl]-3-(2-hydroxyethyl)thiourea

1-[(1R,2R)-2-ethylcyclohexyl]-3-(2-hydroxyethyl)thiourea (PubChem CID 12018508) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 1-[(1R,2R)-2-ethylcyclohexyl]-3-(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name1-[(1R,2R)-2-ethylcyclohexyl]-3-(2-hydroxyethyl)thiourea
PubChem CID12018508
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name1-[(1R,2R)-2-ethylcyclohexyl]-3-(2-hydroxyethyl)thiourea
SMILESCC[C@@H]1CCCC[C@H]1NC(=S)NCCO
InChIInChI=1S/C11H22N2OS/c1-2-9-5-3-4-6-10(9)13-11(15)12-7-8-14/h9-10,14H,2-8H2,1H3,(H2,12,13,15)/t9-,10-/m1/s1
InChIKeyAKVLNJMMWURCGD-NXEZZACHSA-N
XLogP1.41
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-ethylcyclohexyl]-3-(2-hydroxyethyl)thiourea?
The IUPAC name of 1-[(1R,2R)-2-ethylcyclohexyl]-3-(2-hydroxyethyl)thiourea (CID 12018508) is 1-[(1R,2R)-2-ethylcyclohexyl]-3-(2-hydroxyethyl)thiourea.
What is the SMILES notation for 1-[(1R,2R)-2-ethylcyclohexyl]-3-(2-hydroxyethyl)thiourea?
The canonical SMILES for 1-[(1R,2R)-2-ethylcyclohexyl]-3-(2-hydroxyethyl)thiourea is CC[C@@H]1CCCC[C@H]1NC(=S)NCCO.
What is the InChIKey of 1-[(1R,2R)-2-ethylcyclohexyl]-3-(2-hydroxyethyl)thiourea?
The InChIKey is AKVLNJMMWURCGD-NXEZZACHSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-2-9-5-3-4-6-10(9)13-11(15)12-7-8-14/h9-10,14H,2-8H2,1H3,(H2,12,13,15)/t9-,10-/m1/s1.
What are the key properties of 1-[(1R,2R)-2-ethylcyclohexyl]-3-(2-hydroxyethyl)thiourea?
1-[(1R,2R)-2-ethylcyclohexyl]-3-(2-hydroxyethyl)thiourea has a molecular weight of 230.38 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-ethylcyclohexyl]-3-(2-hydroxyethyl)thiourea is sourced from PubChem (CID 12018508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).